
     Program PHONON v.4.2       starts on 30May2010 at 17:19:49 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 =  20 npp =   20 ncplane =   400
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    20    241     2445   20    241     2445     85      459
 


     Dynamical matrices for ( 4, 4, 4,)  uniform grid of q-points
     (   8q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000

     Calculation of q =   -0.2500000   0.2500000  -0.2500000

     Planes per process (thick) : nr3 =  20 npp =   20 ncplane =   400
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    20    241     2445   20    241     2445     85      531
 


     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.5000  a.u.
     unit-cell volume          =     289.4062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      16.0000  Ry
     charge density cutoff     =      64.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00

     celldm(1)=  10.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.500000  0.000000  0.500000 )  
               a(2) = (  0.000000  0.500000  0.500000 )  
               a(3) = ( -0.500000  0.500000  0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file As.pz-bhs.UPF
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)
        As             5.00    74.92000     As( 1.00)

     24 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Al  tau(  1) = (   0.0000000   0.0000000   0.0000000  )
         2           As  tau(  2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    20
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   0.1875000
        k(    2) = (   0.0000000   0.5000000   0.0000000), wk =   0.0000000
        k(    3) = (   0.2500000   0.2500000   0.7500000), wk =   0.3750000
        k(    4) = (   0.0000000   0.5000000   0.5000000), wk =   0.0000000
        k(    5) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.0625000
        k(    6) = (  -0.5000000   0.5000000  -0.5000000), wk =   0.0000000
        k(    7) = (  -0.2500000  -0.2500000  -0.2500000), wk =   0.1875000
        k(    8) = (  -0.5000000   0.0000000  -0.5000000), wk =   0.0000000
        k(    9) = (   0.2500000  -0.2500000   0.2500000), wk =   0.0625000
        k(   10) = (   0.0000000   0.0000000   0.0000000), wk =   0.0000000
        k(   11) = (  -0.7500000  -0.2500000   0.2500000), wk =   0.1875000
        k(   12) = (  -1.0000000   0.0000000   0.0000000), wk =   0.0000000
        k(   13) = (  -0.7500000   0.2500000  -0.2500000), wk =   0.1875000
        k(   14) = (  -1.0000000   0.5000000  -0.5000000), wk =   0.0000000
        k(   15) = (  -0.2500000  -0.2500000  -0.7500000), wk =   0.3750000
        k(   16) = (  -0.5000000   0.0000000  -1.0000000), wk =   0.0000000
        k(   17) = (   0.2500000  -0.2500000   0.7500000), wk =   0.1875000
        k(   18) = (   0.0000000   0.0000000   0.5000000), wk =   0.0000000
        k(   19) = (  -0.2500000   0.2500000   0.7500000), wk =   0.1875000
        k(   20) = (  -0.5000000   0.5000000   0.5000000), wk =   0.0000000

     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.02 Mb     (    331,   4)
        NL pseudopotentials             0.04 Mb     (    331,   8)
        Each V/rho on FFT grid          0.12 Mb     (   8000)
        Each G-vector array             0.02 Mb     (   2445)
        G-vector shells                 0.00 Mb     (     61)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.08 Mb     (    331,  16)
        Each subspace H/S matrix        0.00 Mb     (     16,  16)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      8,   4)

     The potential is recalculated from file :
     /home/dalcorso/tmp/2/_ph0alas.save/charge-density.dat

     Starting wfc are   13 atomic wfcs

     total cpu time spent up to now is      0.08 secs

     per-process dynamical memory:     4.1 Mb

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 10.0

     total cpu time spent up to now is      0.79 secs

     End of band structure calculation

          k = 0.2500 0.2500 0.2500     band energies (ev):

    -6.3573   1.7036   4.6971   4.6971

          k = 0.0000 0.5000 0.0000     band energies (ev):

    -6.1428   1.9398   3.7849   3.7849

          k = 0.2500 0.2500 0.7500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k = 0.0000 0.5000 0.5000     band energies (ev):

    -5.5285   0.5006   2.1486   4.2665

          k =-0.2500 0.2500-0.2500     band energies (ev):

    -6.3573   1.7036   4.6971   4.6971

          k =-0.5000 0.5000-0.5000     band energies (ev):

    -5.4216  -0.6402   4.3485   4.3485

          k =-0.2500-0.2500-0.2500     band energies (ev):

    -6.3573   1.7036   4.6971   4.6971

          k =-0.5000 0.0000-0.5000     band energies (ev):

    -5.5285   0.5006   2.1486   4.2665

          k = 0.2500-0.2500 0.2500     band energies (ev):

    -6.3573   1.7036   4.6971   4.6971

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -6.9795   5.1763   5.1763   5.1763

          k =-0.7500-0.2500 0.2500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k =-1.0000 0.0000 0.0000     band energies (ev):

    -4.8214  -0.4470   2.9275   2.9275

          k =-0.7500 0.2500-0.2500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k =-1.0000 0.5000-0.5000     band energies (ev):

    -5.5285   0.5006   2.1486   4.2665

          k =-0.2500-0.2500-0.7500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k =-0.5000 0.0000-1.0000     band energies (ev):

    -4.7849  -0.0517   1.7950   2.1911

          k = 0.2500-0.2500 0.7500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k = 0.0000 0.0000 0.5000     band energies (ev):

    -6.1428   1.9398   3.7849   3.7849

          k =-0.2500 0.2500 0.7500     band energies (ev):

    -5.1817  -0.0414   2.3126   3.5087

          k =-0.5000 0.5000 0.5000     band energies (ev):

    -5.4216  -0.6402   4.3485   4.3485

     Writing output data file alas.save

                                                                                

     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.5000  a.u.
     unit-cell volume          =     289.4062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00


     celldm(1)=   10.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Al  26.9800   tau( 1) = (    0.00000    0.00000    0.00000  )
        2        As  74.9200   tau( 2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (  -0.2500000   0.2500000  -0.2500000 )
 
      6 Sym.Ops. (no q -> -q+G )


     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=    20

     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file As.pz-bhs.UPF
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Atomic displacements:
     There are   4 irreducible representations

     Representation     1      2 modes -E    L_3 To be done

     Representation     2      1 modes -A_1  L_1 To be done

     Representation     3      2 modes -E    L_3 To be done

     Representation     4      1 modes -A_1  L_1 To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :     1.37s CPU time,        1.40s WALL time



     Representation #  1 modes #   1  2

     Self-consistent Calculation

      iter #   1 total cpu time :     1.8 secs   av.it.:   5.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.131E-05

      iter #   2 total cpu time :     2.4 secs   av.it.:   9.2
      thresh= 0.115E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.910E-07

      iter #   3 total cpu time :     3.0 secs   av.it.:   9.2
      thresh= 0.302E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.889E-10

      iter #   4 total cpu time :     3.6 secs   av.it.:   9.2
      thresh= 0.943E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.166E-11

      iter #   5 total cpu time :     4.2 secs   av.it.:   9.1
      thresh= 0.129E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.187E-13

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :     4.4 secs   av.it.:   6.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.308E-02

      iter #   2 total cpu time :     4.7 secs   av.it.:   7.6
      thresh= 0.555E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.296E-01

      iter #   3 total cpu time :     5.0 secs   av.it.:   6.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.631E-05

      iter #   4 total cpu time :     5.2 secs   av.it.:   7.2
      thresh= 0.251E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.136E-06

      iter #   5 total cpu time :     5.5 secs   av.it.:   7.6
      thresh= 0.369E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.347E-08

      iter #   6 total cpu time :     5.9 secs   av.it.:   7.0
      thresh= 0.589E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.529E-09

      iter #   7 total cpu time :     6.4 secs   av.it.:   7.1
      thresh= 0.230E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.369E-10

      iter #   8 total cpu time :     6.6 secs   av.it.:   7.2
      thresh= 0.607E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.248E-12

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 modes #   4  5

     Self-consistent Calculation

      iter #   1 total cpu time :     7.0 secs   av.it.:   5.1
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.111E-06

      iter #   2 total cpu time :     7.7 secs   av.it.:   9.5
      thresh= 0.333E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.448E-08

      iter #   3 total cpu time :     8.3 secs   av.it.:   9.2
      thresh= 0.669E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.132E-09

      iter #   4 total cpu time :     8.9 secs   av.it.:   9.1
      thresh= 0.115E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.693E-11

      iter #   5 total cpu time :     9.5 secs   av.it.:   8.9
      thresh= 0.263E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.118E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :     9.7 secs   av.it.:   5.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.651E-03

      iter #   2 total cpu time :    10.0 secs   av.it.:   7.6
      thresh= 0.255E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.593E-02

      iter #   3 total cpu time :    10.2 secs   av.it.:   6.2
      thresh= 0.770E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.218E-06

      iter #   4 total cpu time :    10.5 secs   av.it.:   8.2
      thresh= 0.467E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.786E-08

      iter #   5 total cpu time :    10.8 secs   av.it.:   8.2
      thresh= 0.886E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.149E-08

      iter #   6 total cpu time :    11.3 secs   av.it.:   6.9
      thresh= 0.386E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.447E-09

      iter #   7 total cpu time :    11.6 secs   av.it.:   7.4
      thresh= 0.211E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.177E-10

      iter #   8 total cpu time :    11.9 secs   av.it.:   7.5
      thresh= 0.421E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.479E-12

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    4
     List of q in the star:
          1  -0.250000000   0.250000000  -0.250000000
          2   0.250000000  -0.250000000  -0.250000000
          3  -0.250000000  -0.250000000   0.250000000
          4   0.250000000   0.250000000   0.250000000
     In addition there is the -q list: 
          1   0.250000000  -0.250000000   0.250000000
          2  -0.250000000   0.250000000   0.250000000
          3   0.250000000   0.250000000  -0.250000000
          4  -0.250000000  -0.250000000  -0.250000000

     Diagonalizing the dynamical matrix

     q = (   -0.250000000   0.250000000  -0.250000000 ) 

 **************************************************************************
     omega( 1) =       1.765435 [THz] =      58.888967 [cm-1]
     omega( 2) =       1.765435 [THz] =      58.888967 [cm-1]
     omega( 3) =       4.536145 [THz] =     151.310515 [cm-1]
     omega( 4) =      11.004567 [THz] =     367.075273 [cm-1]
     omega( 5) =      11.004567 [THz] =     367.075273 [cm-1]
     omega( 6) =      12.135992 [THz] =     404.815803 [cm-1]
 **************************************************************************

     Mode symmetry, C_3v (3m)   point group:

     omega(  1 -  2) =         58.9  [cm-1]   --> E    L_3           
     omega(  3 -  3) =        151.3  [cm-1]   --> A_1  L_1           
     omega(  4 -  5) =        367.1  [cm-1]   --> E    L_3           
     omega(  6 -  6) =        404.8  [cm-1]   --> A_1  L_1           

 **************************************************************************
 
     init_run     :      0.07s CPU      0.07s WALL (       1 calls)
     electrons    :      0.70s CPU      0.71s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.70s CPU      0.71s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       2 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.05s WALL (     340 calls)
     cegterg      :      0.53s CPU      0.54s WALL (      20 calls)

     Called by *egterg:
     h_psi        :      0.61s CPU      0.61s WALL (     240 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     200 calls)
     cdiaghg      :      0.03s CPU      0.02s WALL (     220 calls)

     Called by h_psi:
     add_vuspsi   :      0.13s CPU      0.12s WALL (    3591 calls)

     General routines
     calbec       :      0.24s CPU      0.23s WALL (    7282 calls)
     cft3s        :      8.37s CPU      8.42s WALL (   31783 calls)
     davcio       :      0.00s CPU      0.18s WALL (    1826 calls)
 
     Parallel routines
 
     PHONON       :    11.09s CPU time,       11.89s WALL time

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.04s CPU      0.04s WALL (       1 calls)
 
     phq_init     :      0.04s CPU      0.04s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.06s CPU      0.06s WALL (       2 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     phqscf       :      9.71s CPU     10.48s WALL (       1 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       1 calls)
 
     phqscf       :      9.71s CPU     10.48s WALL (       1 calls)
     solve_linter :      9.65s CPU     10.41s WALL (       4 calls)
     drhodv       :      0.03s CPU      0.03s WALL (       4 calls)
 
     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
 
     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)
 
     phqscf       :      9.71s CPU     10.48s WALL (       1 calls)
     solve_linter :      9.65s CPU     10.41s WALL (       4 calls)
 
     solve_linter :      9.65s CPU     10.41s WALL (       4 calls)
     dvqpsi_us    :      0.17s CPU      0.17s WALL (      60 calls)
     ortho        :      0.02s CPU      0.02s WALL (     360 calls)
     cgsolve      :      7.51s CPU      7.60s WALL (     360 calls)
     incdrhoscf   :      0.88s CPU      0.88s WALL (     360 calls)
     vpsifft      :      0.69s CPU      0.70s WALL (     300 calls)
     dv_of_drho   :      0.05s CPU      0.05s WALL (      36 calls)
     mix_pot      :      0.03s CPU      0.18s WALL (      26 calls)
     psymdvscf    :      0.08s CPU      0.08s WALL (      26 calls)
 
     dvqpsi_us    :      0.17s CPU      0.17s WALL (      60 calls)
     dvqpsi_us_on :      0.01s CPU      0.01s WALL (      60 calls)
 
     cgsolve      :      7.51s CPU      7.60s WALL (     360 calls)
     ch_psi       :      7.40s CPU      7.47s WALL (    3351 calls)
 
     ch_psi       :      7.40s CPU      7.47s WALL (    3351 calls)
     h_psiq       :      7.08s CPU      7.15s WALL (    3351 calls)
     last         :      0.28s CPU      0.28s WALL (    3351 calls)
 
     h_psiq       :      7.08s CPU      7.15s WALL (    3351 calls)
     firstfft     :      3.34s CPU      3.38s WALL (   11852 calls)
     secondfft    :      3.18s CPU      3.19s WALL (   11852 calls)
     add_vuspsi   :      0.13s CPU      0.12s WALL (    3591 calls)
 
     incdrhoscf   :      0.88s CPU      0.88s WALL (     360 calls)
 
 
      General routines
     calbec       :      0.24s CPU      0.23s WALL (    7282 calls)
     cft3s        :      8.37s CPU      8.42s WALL (   31783 calls)
     davcio       :      0.00s CPU      0.18s WALL (    1826 calls)
     write_rec    :      0.18s CPU      0.67s WALL (      30 calls)
 
